Problem solved!<div>My mistake! </div><div>I was using the same parallel running script that I use for cp.x to run cppp.x! Just don't run it with mpirun!!!!!</div><div>It's serial!</div><div><br></div><div>Thanks a lot,</div>

<div>Negar<br><br><div class="gmail_quote">On Mon, Jul 9, 2012 at 6:01 PM, Negar Ashari Astani <span dir="ltr"><<a href="mailto:negarastani@gmail.com" target="_blank">negarastani@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

Dear Gabriele,<br><br>Thanks for your reply, I should have been more thoughtful about the quotations!<br>I'll put my actual input here:<br><br>&INPUTPP<br>!  prefix = 'Anatase',<br>  fileout ='out',<br>


   output = 'xsf',<br>   outdir = '/scratch/negar/espresso/out/',<br>   lcharge=.TRUE.,<br>   lforces=.TRUE.,<br>   ldynamics =.False.,<br>   lpdb=.TRUE.,<br>   lrotation = .False.,<br>!   ns1, ns2, ns3,<br>


!   np1, np2, np3,<br>!   nframes=50,<br>   ndr=50,<br>!   ndw=91,<br>   atomic_number(1)=22<br>   atomic_number(2)=8,<br>!   charge_density= 'full',<br>   state= 'KS_1',<br>   lbinary=.TRUE.<br>/<br><br>

I'm still getting the same error! and what surprises me is that I have set the ndr value equal to 50 in both my <a href="http://cp.in" target="_blank">cp.in</a> and <a href="http://cppp.in" target="_blank">cppp.in</a> and the program is still looking for cp_51.save! which doesn't exist! (Even if I change the folder name to 50 manually, that wouldn't change anything!)<br>


<br>Many thanks,<br>Nash<div class="HOEnZb"><div class="h5"><br><br><br><br><div class="gmail_quote">On Mon, Jul 9, 2012 at 2:18 PM, Negar Ashari Astani <span dir="ltr"><<a href="mailto:negarastani@gmail.com" target="_blank">negarastani@gmail.com</a>></span> wrote:<br>


<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br clear="all">Hello everyone,<br><br>I'm confronting a probably stupid problem with cppp.x! I saw this problem being reported two times in the forum:<br>


<br><a href="http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html</a><br>

<br><a href="http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html</a><br><br>Having read those, I'm still getting the following error:<br>



<br>
Cannot open file ....espresso/out/cp_51.save/data-file.xml<br><br>I checked the corresponding address, and the files are there!<br>and I also renamed the save directory and files to match the default cp_51 and .....<br><br>



<br>This is my input file for cppp.x:<br><br><br>&INPUTPP<br>!  prefix=Anatase,<br>   fileout=out,<br>   output=xsf,<br>   outdir=..mypath../espresso/out,<br>   wfcdir=..mypath../espresso/out,<br>   lcharge=.TRUE.,<br>



   lforces=.TRUE.,<br>   ldynamics=.TRUE.,<br>   lpdb=.TRUE.,<br>   lrotation,<br>   ns1, ns2, ns3,<br>   np1, np2, np3,<br>   nframes=50,<br>!   ndr=90,<br>!   ndw=91,<br>   atomic_number(1) 22<br>   atomic_number(2) 8,<br>



   charge_density,<br>   state= KS_1,<br>   lbinary=.TRUE.<br>/<br><br>Although I'm using Q.Espresso.5, I tried to replace fpmdpp.f90 with the file provided by Paolo in the second link!<br>That didn't work either!<br>



<br>Many thanks,<br>Nash<br><br><br>
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